2-(1,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 183403
• 分子式: C28H14O8
• 平均质量: 478.40596
• 单一同位素质量: 478.06886741
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)c(cc(c1c(c3c(C(=O)c4c(C3=O)cccc4)c(c1)O)O)c2O)O
• Canonical SMILES: Oc1c(cc(c2c1C(=O)c1ccccc1C2=O)O)c1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C28H14O8/c29-17-9-15(27(35)21-19(17)23(31)11-5-1-3-7-13(11)25(21)33)16-10-18(30)20-22(28(16)36)26(34)14-8-4-2-6-12(14)24(20)32/h1-10,29-30,35-36H
• InChIKey: MGZDNCWJINYJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)-1,4-dihydroxyanthracene-9,10-dione

登记号

• PubChem SID: 164239313
• PubChem CID: 5337871

理论计算性质

• Acid pKa: 8.618697
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 6.8968024
• LogD (pH = 7.4): 6.8715496
• Log P: 6.8971305
• 摩尔折射率: 129.3038 cm^3
• 极化性: 49.660362 Å^3
• 极化表面积: 149.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds